3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid

C20H14FN3O4S — CID 135711610

IUPAC3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid
SMILESCCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)s/c1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C20H14FN3O4S/c1-2-24-18(26)16(15-13-9-11(21)6-7-14(13)23-17(15)25)29-20(24)22-12-5-3-4-10(8-12)19(27)28/h3-9,26H,2H2,1H3,(H,27,28)/b22-20-
InChIKeyMPDNKUSPMFKRPM-XDOYNYLZSA-N
MW411.41 g/mol
LogP1.70
Rot. Bonds4

About 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid

3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid (PubChem CID 135711610) has the molecular formula C20H14FN3O4S and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid
PubChem CID135711610
Molecular FormulaC20H14FN3O4S
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC Name3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid
SMILESCCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)s/c1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C20H14FN3O4S/c1-2-24-18(26)16(15-13-9-11(21)6-7-14(13)23-17(15)25)29-20(24)22-12-5-3-4-10(8-12)19(27)28/h3-9,26H,2H2,1H3,(H,27,28)/b22-20-
InChIKeyMPDNKUSPMFKRPM-XDOYNYLZSA-N
XLogP1.70
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid (CID 135711610) is 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid is CCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)s/c1=N\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid?
The InChIKey is MPDNKUSPMFKRPM-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H14FN3O4S/c1-2-24-18(26)16(15-13-9-11(21)6-7-14(13)23-17(15)25)29-20(24)22-12-5-3-4-10(8-12)19(27)28/h3-9,26H,2H2,1H3,(H,27,28)/b22-20-.
What are the key properties of 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid?
3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid has a molecular weight of 411.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135711610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).